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Chemical ID: 7034024
Chemical ID:
7034024
Name [?]:
5-(3-allyloxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCC=C)CCCOC)O
InChi [?]:
InChI=1/C27H31NO6/c1-4-15-33-21-12-10-19(11-13-21)25(29)23-24(20-8-6-9-22(18-20)34-16-5-2)28(14-7-17-32-3)27(31)26(23)30/h5-6,8-13,18,24,30H,2,4,7,14-17H2,1,3H3
InChi Info:
AuxInfo=1/0/N:1,28,33,2,27,21,30,20,22,7,9,6,10,29,3,26,31,24,8,19,5,23,13,18,11,14,15,17,12,34,16,32,4,25/E:(10,11)(12,13)/rA:34cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;d27;s17;s29;s30;s31;s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31NO6 |
All Atoms: | 65 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3335 |
Area: | 761.935 |
Solvation: | -7.7149 |
Coulombic: | -67.4024 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 465.538 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.59 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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